2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]ethanone

C19H25BrN2O3S — CID 26559319

IUPAC2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(C[C@@H]1C[C@H]2CC[C@@H]1C2)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C19H25BrN2O3S/c20-17-2-1-3-18(13-17)26(24,25)22-8-6-21(7-9-22)19(23)12-16-11-14-4-5-15(16)10-14/h1-3,13-16H,4-12H2/t14-,15+,16-/m0/s1
InChIKeyPPUARFHYLLCHHT-XHSDSOJGSA-N
MW441.39 g/mol
LogP3.11
Rot. Bonds4

About 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]ethanone

2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 26559319) has the molecular formula C19H25BrN2O3S and a molecular weight of 441.39 g/mol. Its IUPAC name is 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID26559319
Molecular FormulaC19H25BrN2O3S
Molecular Weight441.39 g/mol
Exact Mass440.08
IUPAC Name2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(C[C@@H]1C[C@H]2CC[C@@H]1C2)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C19H25BrN2O3S/c20-17-2-1-3-18(13-17)26(24,25)22-8-6-21(7-9-22)19(23)12-16-11-14-4-5-15(16)10-14/h1-3,13-16H,4-12H2/t14-,15+,16-/m0/s1
InChIKeyPPUARFHYLLCHHT-XHSDSOJGSA-N
XLogP3.11
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 21174703
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethanone
CID 21174323
N-[2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 55634596
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 11920150
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 11939718
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18558161
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18558160
phenyl 4-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazine-1-carboxylate
CID 98786241
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 47024463
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 98685848
N'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 11919731
1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 24635421

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]ethanone (CID 26559319) is 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]ethanone is O=C(C[C@@H]1C[C@H]2CC[C@@H]1C2)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is PPUARFHYLLCHHT-XHSDSOJGSA-N. The full InChI is InChI=1S/C19H25BrN2O3S/c20-17-2-1-3-18(13-17)26(24,25)22-8-6-21(7-9-22)19(23)12-16-11-14-4-5-15(16)10-14/h1-3,13-16H,4-12H2/t14-,15+,16-/m0/s1.
What are the key properties of 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]ethanone?
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 441.39 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 26559319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).